File: JDQ443_atrop3.mrv

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<cml xmlns="http://www.chemaxon.com" version="ChemAxon file format v20.20.0, generated by vunknown" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd"><MDocument><MChemicalStruct><molecule molID="m1" absStereo="true"><atomArray><atom id="a1" elementType="Cl" x2="-3.5800036257368264" y2="-4.749628297995963" lonePair="3"/><atom id="a2" elementType="O" x2="-7.5856647539079445" y2="5.016224312678493" lonePair="2"/><atom id="a3" elementType="N" x2="-5.148215476810531" y2="3.9307976814710517" lonePair="1"/><atom id="a4" elementType="N" x2="-1.682467285937645" y2="-0.8391800322114641" lonePair="1"/><atom id="a5" elementType="N" x2="-0.14244590980586141" y2="-0.8391800322114641" lonePair="1"/><atom id="a6" elementType="N" x2="1.8786804592088906" y2="-7.529657187798169" lonePair="1"/><atom id="a7" elementType="N" x2="2.7776018952707813" y2="-6.28983636601478" lonePair="1"/><atom id="a8" elementType="N" x2="6.250257685963872" y2="-0.7168968462051217" lonePair="1"/><atom id="a9" elementType="N" x2="6.089142587454752" y2="0.8050154168845013" lonePair="1"/><atom id="a10" elementType="C" x2="-3.868069207428103" y2="2.1687996516575256"/><atom id="a11" elementType="C" x2="-4.109088433587169" y2="0.647634156116033"/><atom id="a12" elementType="C" x2="-2.3469037118866107" y2="1.92778042549846"/><atom id="a13" elementType="C" x2="-2.587736246158644" y2="0.40624154618290226"/><atom id="a14" elementType="C" x2="-5.3892347029695955" y2="2.4096321859295586"/><atom id="a15" elementType="C" x2="-3.6272366731560703" y2="3.6899651471990182"/><atom id="a16" elementType="C" x2="-6.053857820805595" y2="5.176779335526516"/><atom id="a17" elementType="C" x2="-2.158531597870734" y2="-2.304151269756149"/><atom id="a18" elementType="C" x2="-0.912363251928237" y2="-3.2092335380901154"/><atom id="a19" elementType="C" x2="0.33343171024019463" y2="-2.304151269756149"/><atom id="a20" elementType="C" x2="-5.42713315603721" y2="6.5838760880911"/><atom id="a21" elementType="C" x2="-3.623316143528386" y2="-2.7802155816892378"/><atom id="a22" elementType="C" x2="-0.912363251928237" y2="-4.749628297995963"/><atom id="a23" elementType="C" x2="1.8398485467061132" y2="-1.9839746834952678"/><atom id="a24" elementType="C" x2="-6.332588808145242" y2="7.830044434033596"/><atom id="a25" elementType="C" x2="0.4213635890325416" y2="-5.51954564011834"/><atom id="a26" elementType="C" x2="-2.246276784776048" y2="-5.51954564011834"/><atom id="a27" elementType="C" x2="2.315912858639202" y2="-0.5191901378376156"/><atom id="a28" elementType="C" x2="2.8705744550130086" y2="-3.1287693347790717"/><atom id="a29" elementType="C" x2="0.4213635890325416" y2="-7.059753708137156"/><atom id="a30" elementType="C" x2="-2.246276784776048" y2="-7.059753708137156"/><atom id="a31" elementType="C" x2="3.8225163869921523" y2="-0.19864016780266913"/><atom id="a32" elementType="C" x2="1.8786804592088906" y2="-5.050388928005456"/><atom id="a33" elementType="C" x2="4.376991291478927" y2="-2.8084060566311577"/><atom id="a34" elementType="C" x2="-0.912363251928237" y2="-7.830044434033596"/><atom id="a35" elementType="C" x2="4.853055603412015" y2="-1.3436215109735055"/><atom id="a36" elementType="C" x2="-3.5800036257368264" y2="-7.830044434033596"/><atom id="a37" elementType="C" x2="4.591500269679366" y2="1.1248186193713172"/><atom id="a38" elementType="C" x2="7.5856647539079445" y2="-1.4849472694571715"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a26" order="1"/><bond id="b2" atomRefs2="a2 a16" order="2"/><bond id="b3" atomRefs2="a3 a14" order="1"/><bond id="b4" atomRefs2="a3 a15" order="1"/><bond id="b5" atomRefs2="a3 a16" order="1"/><bond id="b6" atomRefs2="a4 a5" order="1"/><bond id="b7" atomRefs2="a4 a13" order="1"/><bond id="b8" atomRefs2="a4 a17" order="1"/><bond id="b9" atomRefs2="a5 a19" order="2"/><bond id="b10" atomRefs2="a6 a7" order="1"/><bond id="b11" atomRefs2="a6 a29" order="1"/><bond id="b12" atomRefs2="a7 a32" order="2"/><bond id="b13" atomRefs2="a8 a9" order="1"/><bond id="b14" atomRefs2="a8 a35" order="1"/><bond id="b15" atomRefs2="a8 a38" order="1"/><bond id="b16" atomRefs2="a9 a37" order="2"/><bond id="b17" atomRefs2="a10 a11" order="1"/><bond id="b18" atomRefs2="a10 a12" order="1"/><bond id="b19" atomRefs2="a10 a14" order="1"/><bond id="b20" atomRefs2="a10 a15" order="1"/><bond id="b21" atomRefs2="a11 a13" order="1"/><bond id="b22" atomRefs2="a12 a13" order="1"/><bond id="b23" atomRefs2="a16 a20" order="1"/><bond id="b24" atomRefs2="a17 a18" order="2"/><bond id="b25" atomRefs2="a17 a21" order="1"/><bond id="b26" atomRefs2="a18 a19" order="1"/><bond id="b27" atomRefs2="a18 a22" order="1"/><bond id="b28" atomRefs2="a19 a23" order="1"/><bond id="b29" atomRefs2="a20 a24" order="2"/><bond id="b30" atomRefs2="a22 a25" order="2"/><bond id="b31" atomRefs2="a22 a26" order="1"><bondStereo>H</bondStereo></bond><bond id="b32" atomRefs2="a23 a27" order="2"/><bond id="b33" atomRefs2="a23 a28" order="1"/><bond id="b34" atomRefs2="a25 a29" order="1"/><bond id="b35" atomRefs2="a25 a32" order="1"/><bond id="b36" atomRefs2="a26 a30" order="2"/><bond id="b37" atomRefs2="a27 a31" order="1"/><bond id="b38" atomRefs2="a28 a33" order="2"/><bond id="b39" atomRefs2="a29 a34" order="2"/><bond id="b40" atomRefs2="a30 a34" order="1"/><bond id="b41" atomRefs2="a30 a36" order="1"/><bond id="b42" atomRefs2="a31 a35" order="2"/><bond id="b43" atomRefs2="a31 a37" order="1"/><bond id="b44" atomRefs2="a33 a35" order="1"/></bondArray></molecule></MChemicalStruct><MElectronContainer occupation="0 0" radical="0" id="o1"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o2"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o3"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o4"><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o5"><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o6"><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o7"><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o8"><MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o9"><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o10"><MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o11"><MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o12"><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/></MElectronContainer></MDocument></cml>